GENERAL INFO

Title: geometry_CH2_CCSD(T)_cc-pVtz__sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469470
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.078367
C1 H3 1.078340

Total SCF energy

Value Units
Total Energy -38.94027948 Eh
Nuclear Repulsion 6.15581322 Eh
Electronic Energy -45.09609270 Eh
One Electron Energy -63.91388518 Eh
Two Electron Energy 18.81779248 Eh
Potential Energy -77.84998573 Eh
Kinetic Energy 38.90970625 Eh
Virial Ratio 2.00078575
CCSD Energy -39.11256842 Eh
T1 diagnostic 0.010191698

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23964 -0.15673 0.08291
y 0.17308 -0.11320 0.05989
z -0.61727 0.40370 -0.21357
μ [Debye] 0.60189

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94027948 Eh
Final Single Point Energy -39.11672421 Eh
Nuclear Repulsion 6.15581322 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.11256842 Eh

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